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BioLiP

Structure of PDB 2jew Chain A Binding Site BS03

Receptor Information
>2jew Chain A (length=304) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKP
GPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDF
YVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTG
ASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILY
PYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGS
DDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYV
LGHL
Ligand information
Ligand ID720
InChIInChI=1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyOTDGPKRCQXSTPV-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCn1cnc(C[C@H](CCCN)C(O)=O)c1
ACDLabs 10.04O=C(O)C(Cc1ncn(c1)CCC)CCCN
OpenEye OEToolkits 1.5.0CCCn1cc(nc1)CC(CCCN)C(=O)O
OpenEye OEToolkits 1.5.0CCCn1cc(nc1)C[C@H](CCCN)C(=O)O
CACTVS 3.341CCCn1cnc(C[CH](CCCN)C(O)=O)c1
FormulaC12 H21 N3 O2
Name(2S)-5-AMINO-2-[(1-PROPYL-1H-IMIDAZOL-4-YL)METHYL]PENTANOIC ACID
ChEMBLCHEMBL398110
DrugBankDB12099
ZINCZINC000001910640
PDB chain2jew Chain A Residue 1310 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2jew Discovery of potent & selective inhibitors of activated thrombin-activatable fibrinolysis inhibitor for the treatment of thrombosis.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		E72 N144 R145 H196 Y198 D255 E270
Binding residue
(residue number reindexed from 1)		E67 N139 R140 H192 Y194 D251 E266
Annotation score1
Binding affinityMOAD: Ki=206nM
PDBbind-CN: -logKd/Ki=6.69,Ki=206nM
BindingDB: Ki=206nM
Enzymatic activity
Catalytic site (original residue number in PDB) H69 E72 R127 H196 E270
Catalytic site (residue number reindexed from 1) H64 E67 R122 H192 E266
Enzyme Commision number 3.4.17.2: carboxypeptidase B.
Gene Ontology
Molecular Function
GO:0004181 metallocarboxypeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:2jew, PDBe:2jew, PDBj:2jew
PDBsum2jew
PubMed17990866
UniProtP09955|CBPB1_PIG Carboxypeptidase B (Gene Name=CPB1)

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